USER MOD reduce.3.24.130724 H: found=0, std=0, add=21, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 20 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 3 THR OG1 : rot 180:sc= -0.406 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0.0702 USER MOD ----------------------------------------------------------------- ATOM 7 N PRO A 2 -107.169 -54.058 64.994 1.00 0.00 N ATOM 8 CA PRO A 2 -108.179 -53.123 65.560 1.00 0.00 C ATOM 9 C PRO A 2 -109.502 -53.823 65.858 1.00 0.00 C ATOM 10 O PRO A 2 -110.290 -54.094 64.951 1.00 0.00 O ATOM 11 CB PRO A 2 -108.361 -52.050 64.474 1.00 0.00 C ATOM 12 CG PRO A 2 -107.454 -52.419 63.336 1.00 0.00 C ATOM 13 CD PRO A 2 -106.471 -53.467 63.854 1.00 0.00 C ATOM 0 HA PRO A 2 -107.851 -52.707 66.513 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -109.399 -52.009 64.142 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -108.111 -51.062 64.862 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -108.030 -52.814 62.499 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -106.921 -51.541 62.970 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -106.242 -54.213 63.093 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -105.525 -53.016 64.153 1.00 0.00 H new ATOM 21 N THR A 3 -109.739 -54.112 67.133 1.00 0.00 N ATOM 22 CA THR A 3 -110.971 -54.781 67.538 1.00 0.00 C ATOM 23 C THR A 3 -111.324 -54.425 68.978 1.00 0.00 C ATOM 24 O THR A 3 -111.847 -55.255 69.722 1.00 0.00 O ATOM 25 CB THR A 3 -110.808 -56.297 67.409 1.00 0.00 C ATOM 26 OG1 THR A 3 -110.007 -56.591 66.274 1.00 0.00 O ATOM 27 CG2 THR A 3 -112.184 -56.948 67.249 1.00 0.00 C ATOM 0 H THR A 3 -109.100 -53.896 67.899 1.00 0.00 H new ATOM 0 HA THR A 3 -111.777 -54.446 66.885 1.00 0.00 H new ATOM 0 HB THR A 3 -110.326 -56.689 68.305 1.00 0.00 H new ATOM 0 HG1 THR A 3 -109.901 -57.562 66.191 1.00 0.00 H new ATOM 0 HG21 THR A 3 -112.067 -58.028 67.157 1.00 0.00 H new ATOM 0 HG22 THR A 3 -112.797 -56.722 68.122 1.00 0.00 H new ATOM 0 HG23 THR A 3 -112.669 -56.558 66.354 1.00 0.00 H new ATOM 35 N THR A 4 -111.034 -53.187 69.365 1.00 0.00 N ATOM 36 CA THR A 4 -111.318 -52.735 70.723 1.00 0.00 C ATOM 37 C THR A 4 -112.662 -52.017 70.778 1.00 0.00 C ATOM 38 O THR A 4 -113.099 -51.419 69.795 1.00 0.00 O ATOM 39 CB THR A 4 -110.213 -51.791 71.201 1.00 0.00 C ATOM 40 OG1 THR A 4 -109.658 -51.141 70.077 1.00 0.00 O ATOM 41 CG2 THR A 4 -109.113 -52.591 71.901 1.00 0.00 C ATOM 0 H THR A 4 -110.606 -52.483 68.763 1.00 0.00 H new ATOM 0 HA THR A 4 -111.358 -53.607 71.376 1.00 0.00 H new ATOM 0 HB THR A 4 -110.630 -51.064 71.897 1.00 0.00 H new ATOM 0 HG1 THR A 4 -108.949 -50.531 70.369 1.00 0.00 H new ATOM 0 HG21 THR A 4 -108.329 -51.913 72.239 1.00 0.00 H new ATOM 0 HG22 THR A 4 -109.534 -53.115 72.759 1.00 0.00 H new ATOM 0 HG23 THR A 4 -108.691 -53.315 71.205 1.00 0.00 H new